Issue 22, 2025, Issue in Progress

Strain effects on catalytic activity and stability of PdM nanoalloys with grain boundaries

Abstract

Formate has emerged as a promising liquid hydrogen carrier for fuel cell applications, yet the kinetic limitations and stability issues of catalysts for formate dehydrogenation (FDH) and oxidation (FOR) remain challenging. Through systematic density functional theory (DFT) calculations, we computationally investigated how strain engineering modulates the electronic structure and catalytic behavior of PdM38 and PdM79 nanoalloys (M = Ir/Ag). Our theoretical models revealed that Ir atoms exhibit surface segregation driven by hydrogen/oxygen adsorption, effectively alleviating core lattice strain. Compressive strain was computationally observed to induce a negative shift in the d-band center of surface Pd sites. First-principles calculations identified core–shell PdIr and Janus-type PdAg configurations as optimal candidates, demonstrating enhanced theoretical activity for both FDH and FOR. This improvement was attributed to the elevated hydrogen adsorption free energy at Ir-enriched surfaces. By establishing a correlation between atomic strain, electronic structure, and catalytic descriptors, this computational study provides a theoretical framework for designing strain-engineered Pd-based catalysts, highlighting the critical role of element-specific segregation patterns in optimizing formate-based hydrogen storage systems as a hydrogen carrier and fuel.

Graphical abstract: Strain effects on catalytic activity and stability of PdM nanoalloys with grain boundaries

Supplementary files

Transparent peer review

To support increased transparency, we offer authors the option to publish the peer review history alongside their article.

View this article’s peer review history

Article information

Article type
Paper
Submitted
26 মার্চ 2025
Accepted
12 মে 2025
First published
23 মে 2025
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2025,15, 17317-17329

Strain effects on catalytic activity and stability of PdM nanoalloys with grain boundaries

J. Wang, T. Jin, L. Guo, Z. Li, C. Wang, S. Shan, Q. Tang, B. Pan and F. Chen, RSC Adv., 2025, 15, 17317 DOI: 10.1039/D5RA02127H

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements